Product Name

  • Name

    Flubendazole

  • EINECS 250-624-4
  • CAS No. 31430-15-6
  • Article Data5
  • CAS DataBase
  • Density 1.444 g/cm3
  • Solubility
  • Melting Point 290 °C
  • Formula C16H12FN3O3
  • Boiling Point
  • Molecular Weight 313.288
  • Flash Point
  • Transport Information
  • Appearance almost white powder
  • Safety 44
  • Risk Codes 22
  • Molecular Structure Molecular Structure of 31430-15-6 (Flubendazole)
  • Hazard Symbols
  • Synonyms N-{5-[(4-Fluorophenyl)carbonyl]benzimidazol-2-yl}methyloxymethanamide;Flubendazolum [INN-Latin];Flumoxane;Fluvermal;Flubenol;Flumoxal;R 17899;methyl N-[5-(4-fluorobenzoyl)-3H-benzoimidazol-2-yl]carbamate;Methyl 5-(p-fluorobenzoyl)-2-benzimidazolecarbamate;Carbamic acid,[5-(4-fluorobenzoyl)-1Hbenzimidazol- 2-yl]-,methyl ester;2-Benzimidazolecarbamic acid, 5- (p-fluorobenzoyl)-, methyl ester;
  • PSA 84.08000
  • LogP 3.18430

Synthetic route

(3,4-diaminophenyl)(4-fluorophenyl)ketone
66938-86-1

(3,4-diaminophenyl)(4-fluorophenyl)ketone

O-methyl-N-(methoxycarbonyl)-isourea
40943-37-1

O-methyl-N-(methoxycarbonyl)-isourea

flubendazole
31430-15-6

flubendazole

Conditions
ConditionsYield
With formic acid at 80℃; for 3h;87.6%
C16H15FN4O3

C16H15FN4O3

flubendazole
31430-15-6

flubendazole

Conditions
ConditionsYield
With formic acid
flubendazole
31430-15-6

flubendazole

di-tert-butyl chloromethyl phosphate
229625-50-7

di-tert-butyl chloromethyl phosphate

A

C17H15FN3O7P
923672-31-5

C17H15FN3O7P

B

C17H15FN3O7P
923672-32-6

C17H15FN3O7P

Conditions
ConditionsYield
Stage #1: flubendazole; di-tert-butyl chloromethyl phosphate With sodium hydride In N,N-dimethyl-formamide at 20℃; for 5h;
Stage #2: With hydrogenchloride In 1,4-dioxane Further stages. Title compound not separated from byproducts.;
...Expand
copper(II) choride dihydrate

copper(II) choride dihydrate

water
7732-18-5

water

flubendazole
31430-15-6

flubendazole

C32H24Cl2CuF2N6O6*4H2O

C32H24Cl2CuF2N6O6*4H2O

Conditions
ConditionsYield
In methanol for 12h; Reflux;
...Expand
copper(II) nitrate trihydrate

copper(II) nitrate trihydrate

water
7732-18-5

water

flubendazole
31430-15-6

flubendazole

[Cu(NO3)(flubendazole)2(OH2)]NO3*2H2O

[Cu(NO3)(flubendazole)2(OH2)]NO3*2H2O

Conditions
ConditionsYield
In methanol for 12h; Reflux;
...Expand
copper(II) acetate hydrate

copper(II) acetate hydrate

water
7732-18-5

water

flubendazole
31430-15-6

flubendazole

C36H30CuF2N6O10*H2O

C36H30CuF2N6O10*H2O

Conditions
ConditionsYield
In methanol for 12h; Reflux;
...Expand
copper(II) perchlorate hexahydrate

copper(II) perchlorate hexahydrate

water
7732-18-5

water

flubendazole
31430-15-6

flubendazole

C32H24Cl2CuF2N6O14*3H2O

C32H24Cl2CuF2N6O14*3H2O

Conditions
ConditionsYield
In methanol for 12h; Reflux;
...Expand
methanol
67-56-1

methanol

2Na(1+)*Pd(SCN)4(2-)=Na2Pd(SCN)4

2Na(1+)*Pd(SCN)4(2-)=Na2Pd(SCN)4

water
7732-18-5

water

flubendazole
31430-15-6

flubendazole

C34H24F2N8O6PdS2*2H2O*3CH4O

C34H24F2N8O6PdS2*2H2O*3CH4O

Conditions
ConditionsYield
for 6h; Reflux;
...Expand
sodium tetrabromopalladate(II)

sodium tetrabromopalladate(II)

water
7732-18-5

water

flubendazole
31430-15-6

flubendazole

C32H24Br2F2N6O6Pd*2H2O

C32H24Br2F2N6O6Pd*2H2O

Conditions
ConditionsYield
In methanol for 6h; Reflux;
...Expand
2Na(1+)*N4O12Pd(2-)

2Na(1+)*N4O12Pd(2-)

water
7732-18-5

water

flubendazole
31430-15-6

flubendazole

C32H24F2N8O12Pd*2H2O

C32H24F2N8O12Pd*2H2O

Conditions
ConditionsYield
In methanol for 6h; Reflux;
...Expand
sodium tetrachloropalladate(II)

sodium tetrachloropalladate(II)

flubendazole
31430-15-6

flubendazole

C32H24Cl2F2N6O6Pd

C32H24Cl2F2N6O6Pd

Conditions
ConditionsYield
In methanol; water for 6h; Reflux;
3-Dimethylamino-1-propanol
3179-63-3

3-Dimethylamino-1-propanol

flubendazole
31430-15-6

flubendazole

3-(dimethylamino)propyl N-[5-(4-fluorobenzoyl)-1H-1,3-benzodiazol-2-yl]carbamate

3-(dimethylamino)propyl N-[5-(4-fluorobenzoyl)-1H-1,3-benzodiazol-2-yl]carbamate

Conditions
ConditionsYield
With pyridine at 90 - 100℃; for 3h;
With pyridine at 100℃; for 3h;
2-(N,N-dimethylamino)ethanol
108-01-0

2-(N,N-dimethylamino)ethanol

flubendazole
31430-15-6

flubendazole

2-(dimethylamino)ethyl (5-(4-fluorobenzoyl)-1H-benzo[d]imidazol-2-yl)carbamate

2-(dimethylamino)ethyl (5-(4-fluorobenzoyl)-1H-benzo[d]imidazol-2-yl)carbamate

Conditions
ConditionsYield
With triethylamine In N,N-dimethyl-formamide at 110℃;

Flubendazole Specification

The Flubendazole, with the CAS registry number 31430-15-6, is also known as (5-(4-Fluorobenzoyl)-1H-benzimidazole-2-yl)carbamic acid methyl ester. It belongs to the product categories of Active Pharmaceutical Ingredients;Fluorobenzene.Its EINECS number is 250-624-4. This chemical's molecular formula is C16H12FN3O3 and molecular weight is 313.29. What's more,Its systematic name is Flubendazole.This product is white or kind of white powder; Odourless. This product is insoluble in methanol and chloroform; Slightly soluble in dilute hydrochloric acid.It is the p-fluoro analog of mebendazole.And its raw materials is fluorobenzene.The Flubendazole is mainly used in pig, poultry, gastrointestinal worm disease.

Physical properties about Flubendazole are:
(1)ACD/LogP: 3.084; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.01; (4)ACD/LogD (pH 7.4): 3.08; (5)ACD/BCF (pH 5.5): 110.57; (6)ACD/BCF (pH 7.4): 128.55; (7)ACD/KOC (pH 5.5): 964.97; (8)ACD/KOC (pH 7.4): 1121.85; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.685; (13)Molar Refractivity: 82.424 cm3; (14)Molar Volume: 216.865 cm3; (15)Surface Tension: 64.6859970092773 dyne/cm; (16)Density: 1.445 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES:Fc1ccc(cc1)C(=O)c3cc2c(nc(n2)NC(=O)OC)cc3;
(2)Std. InChI:InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22);
(3)Std. InChIKey:CPEUVMUXAHMANV-UHFFFAOYSA-N;

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